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(4S,7S)-7-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid

View entire compound with spectra: 4 MS (GC)

(4S,7S)-7-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
SpectraBase Compound ID JaMExgYWDFo
InChI InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1
InChIKey HHHKFGXWKKUNCY-FHWLQOOXSA-N
Mol Weight 417.51 g/mol
Molecular Formula C22H31N3O5
Exact Mass 417.226371 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID H2XqImbCa
Name (4S,7S)-7-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
Alternate Name(s) (4S,7S)-7-[[(1S)-1-carbethoxy-3-phenyl-propyl]ammonio]-6-keto-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (4S,7S)-7-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid (4S,7S)-7-[[(1S)-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (4S,7S)-7-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-6-oxidanylidene-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a][1,2]diazepine-4-carboxylic acid (4S,7S)-7-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]azaniumyl]-6-oxidanylidene-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a][1,2]diazepine-4-carboxylate (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]ammonio]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
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Formula C22H31N3O5
InChI InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1
InChIKey HHHKFGXWKKUNCY-FHWLQOOXSA-N
Molecular Weight 417.506 g/mol
SMILES N([C@]1(CCCN2CCC[C@@](C(O)=O)(N2C1=O)[H])[H])[C@](C(=O)OCC)(CCc1ccccc1)[H]
SPLASH splash10-001l-7900000000-3de302462b85fde8c3d4
Wiley ID 1507816